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PUBCHEM-ZINC02938541

 MMsINC code: MMs02962865
Type: Neutral
Formula: C22H24N2O5S
SMILES:   S(=O)(=O)(NC(CC(=O)NCCc1ccccc1)c1occc1)c1ccc(OC)cc1
InChI:   InChI=1/C22H24N2O5S/c1-28-18-9-11-19(12-10-18)30(26,27)24-20(21-8-5-15-29-21)16-22(25)23-14-13-17-6-3-2-4-7-17/h2-12,15,20,24H,13-14,16H2,1H3,(H,23,25)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.7307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.509 g/mol  logS: -4.67657  SlogP: 3.15227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631165  Sterimol/B1: 2.50039  Sterimol/B2: 3.63957  Sterimol/B3: 5.67852
  Sterimol/B4: 5.71727  Sterimol/L: 21.2633 
 
 Surface and Volume Properties
  Accessible surface: 693.957  Positive charged surface: 431.857  Negative charged surface: 262.1  Volume: 396.75
  Hydrophobic surface: 571.893  Hydrophilic surface: 122.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.